Canonical Smiles : CC1=C2CCC(=CC2C(CC1)C(C)C)CO
Inchi Key : PSCGCYQLAZATGE-UHFFFAOYSA-N
IUPAC : (5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalen-2-yl)methanol
Pubchem ID : 14845381
Smiles : CC1=C2CCC(CO)=CC2C(C(C)C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 254.401
Density : 0.865
nHA : 1
nHD : 1
nRot : 2
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 11
Flexibility : 0.182
Stereo Centers : 2
TPSA : 20.23
logS : -3.187
logP: 3.548
logD7.4 : 3.252
ABSORPTION
Caco-2 Permeability : -4.382
MDCK Permeability : 0.000012154
Pgp-inhibitor : 0.04
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.917
F30% : 0.947
DISTRIBUTION
PPB : 0.969749
VD : 4.934
BBB Penetration : 0.428
Fu : 0.016619
METABOLISM
CYP 1A2 inhibitor : 0.235
CYP 1A2 substrate : 0.375
CYP 2C19 inhibitor : 0.083
CYP 2C19 substrate : 0.773
CYP 2C9 inhibitor : 0.379
CYP 2C9 substrate : 0.507
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.315
CYP 3A4 inhibitor : 0.248
CYP 3A4 substrate : 0.412
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MEDICINAL CHEMISTRY
QED : 0.704
SAscore : 3.98
Fsp : 0.733
MCE-18 : 29.538
NPscore : 2.497
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.094
DILI : 0.657
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.066
FDAMDD : 0.169
Skin Sensitization : 0.071
Carcinogencity : 0.77
Eye Corrosion : 0.004
Eye Irritation : 0.243
Respiratory Toxicity : 0.102
Bioconcentration Factor : 1.85
IGC50 : 3.305
LC50FM : 5.229
LC50DM : 4.526
NR-AR : 0.006
NR-AR-LBD: 0.003
NR-AhR : 0.015
NR-Aromatase : 0.006
NR-ER : 0.101
NR-ER-LBD : 0.086
NR-PPAR-gamma : 0.004
SR-ARE : 0.024
SR-ATAD5 : 0.003
SR-HSE : 0.239
SR-MMP : 0.245
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.621
t1/2 : 0.204
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